REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1m05_1_F DATA FIRST_RESID 1 DATA SEQUENCE FLRGRAYGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.803 175.800 0.005 0.000 0.967 1 F CA 0.000 58.002 58.000 0.004 0.000 1.383 1 F CB 0.000 39.002 39.000 0.004 0.000 1.145 2 L N 4.792 126.008 121.223 -0.010 0.000 2.482 2 L HA 0.272 4.612 4.340 0.000 0.000 0.273 2 L C 0.444 177.422 176.870 0.179 0.000 1.228 2 L CA 0.550 55.419 54.840 0.048 0.000 0.827 2 L CB 0.286 42.313 42.059 -0.053 0.000 1.099 2 L HN 0.596 nan 8.230 nan 0.000 0.494 3 R N 0.471 121.040 120.500 0.115 0.000 2.407 3 R HA 0.557 4.897 4.340 0.000 0.000 0.303 3 R C -0.278 176.074 176.300 0.087 0.000 0.981 3 R CA -0.528 55.640 56.100 0.114 0.000 0.905 3 R CB 1.079 31.427 30.300 0.081 0.000 1.099 3 R HN 0.791 nan 8.270 nan 0.000 0.459 4 G N 3.949 112.803 108.800 0.091 0.000 2.333 4 G HA2 0.212 4.172 3.960 0.000 0.000 0.290 4 G HA3 0.212 4.172 3.960 0.000 0.000 0.290 4 G C -0.599 174.338 174.900 0.061 0.000 1.150 4 G CA -0.782 44.357 45.100 0.066 0.000 0.895 4 G HN 0.694 nan 8.290 nan 0.000 0.444 5 R N 2.063 122.592 120.500 0.049 0.000 2.229 5 R HA 0.639 4.979 4.340 0.000 0.000 0.332 5 R C 0.547 176.865 176.300 0.031 0.000 0.989 5 R CA -0.408 55.730 56.100 0.063 0.000 0.842 5 R CB 1.772 32.107 30.300 0.057 0.000 1.119 5 R HN 0.299 nan 8.270 nan 0.000 0.456 6 A N 3.573 126.409 122.820 0.027 0.000 2.063 6 A HA 0.163 4.483 4.320 0.000 0.000 0.211 6 A C -0.259 177.155 177.584 -0.283 0.000 1.177 6 A CA 0.136 52.082 52.037 -0.151 0.000 0.759 6 A CB 0.054 18.897 19.000 -0.261 0.000 0.857 6 A HN 0.687 nan 8.150 nan 0.000 0.468 7 Y N 0.498 120.803 120.300 0.008 0.000 2.341 7 Y HA 0.528 5.078 4.550 0.000 0.000 0.340 7 Y C 1.139 177.042 175.900 0.006 0.000 0.997 7 Y CA -0.687 57.417 58.100 0.006 0.000 1.149 7 Y CB 0.906 39.369 38.460 0.006 0.000 1.171 7 Y HN 0.181 nan 8.280 nan 0.000 0.494 8 G N 2.681 111.545 108.800 0.108 0.000 2.572 8 G HA2 0.395 4.355 3.960 0.000 0.000 0.261 8 G HA3 0.395 4.355 3.960 0.000 0.000 0.261 8 G C -0.297 174.653 174.900 0.083 0.000 1.197 8 G CA -0.573 44.570 45.100 0.071 0.000 0.870 8 G HN 0.445 nan 8.290 nan 0.000 0.548 9 L N 0.000 121.256 121.223 0.054 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.866 54.840 0.044 0.000 0.813 9 L CB 0.000 42.077 42.059 0.030 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502